CID 59059007

C5H6O — CID 59059007

IUPAC—
SMILESC=C([CH])CC=O
InChIInChI=1S/C5H6O/c1-5(2)3-4-6/h1,4H,2-3H2
InChIKeyAVRFXNZBUJYVHB-UHFFFAOYSA-N
MW82.10 g/mol
LogP1.10
Rot. Bonds2

About CID 59059007

CID 59059007 (PubChem CID 59059007) has the molecular formula C5H6O and a molecular weight of 82.10 g/mol.

Molecular Properties

Compound NameCID 59059007
PubChem CID59059007
Molecular FormulaC5H6O
Molecular Weight82.10 g/mol
Exact Mass82.04
IUPAC Name—
SMILESC=C([CH])CC=O
InChIInChI=1S/C5H6O/c1-5(2)3-4-6/h1,4H,2-3H2
InChIKeyAVRFXNZBUJYVHB-UHFFFAOYSA-N
XLogP1.10
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity64

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.10
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59059007?
The IUPAC name of CID 59059007 (CID 59059007) is not available.
What is the SMILES notation for CID 59059007?
The canonical SMILES for CID 59059007 is C=C([CH])CC=O.
What is the InChIKey of CID 59059007?
The InChIKey is AVRFXNZBUJYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O/c1-5(2)3-4-6/h1,4H,2-3H2.
What are the key properties of CID 59059007?
CID 59059007 has a molecular weight of 82.10 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59059007 is sourced from PubChem (CID 59059007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).